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DOE OSTI2020

Materials Data on C3N4O3 by Materials Project

C3N4O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight triuret molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.25 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C(N2O)2 by Materials Project

C(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen 2-nitroguanidine molecules. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.34–1.40 Å. There are four inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one C4+ atom. In the second N site, N is bonded in a single-bond geometry to one C4+ atom. In the third N site, N is bonded in a distorted bent 120 degrees geometry to one C4+ and one N atom. The N–N bond length is 1.41 Å. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN2O by Materials Project

N2CO is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N1- and one O2- atom. Both C–N bond lengths are 1.32 Å. The C–O bond length is 1.32 Å. N1- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C(NO)2 by Materials Project

N2CO2 is alpha Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four diaziridine molecules and four dinitromethane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN6O by Materials Project

CN6O is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CN6O clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.41 Å. The C–O bond length is 1.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C(N2O)2 by Materials Project

CN2N2O2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of sixteen methanediamine molecules; sixteen N2 ribbons oriented in the (1, 0, 0) direction; and twenty-four O2 ribbons oriented in the (1, 0, 0) direction. In each N2 ribbon, there are two inequivalent N sites. In the first N site, N is bonded in a T-shaped geometry to three N atoms. There is one shorter (1.29 Å) and two longer (1.65 Å) N–N bond length. In the second N site, N is bonded in a distorted T-shaped geometry to three N atoms. Both N–N bond lengths are 1.65 Å. In eight of the O2 ribbons, O2- is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There is two shorter (1.65 Å) and one longer (2.25 Å) O–O bond length. In sixteen of the O2 ribbons, O2- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2N2O by Materials Project

C2NNO crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six amino(methylidyne)azanium molecules and six formaldehyde molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4(N3O)3 by Materials Project

(CN2)4NO3 is Iron Boride structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CN2 clusters. In each CN2 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are eight inequivalent N+1.11- sites. In the first N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2N2O5 by Materials Project

(CO2)2N2O is Cyanogen Chloride-like structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two hydroxylamine, o-amino- molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C2N2O5 by Materials Project

(CO2)2N2O is Cyanogen Chloride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two hydroxylamine, o-amino- molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CNO2 by Materials Project

(CO2)N crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two methane molecules and thirty-two nitrous acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN2O by Materials Project

N2CO is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyanic acid molecules and two nitrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C5N4O3 by Materials Project

CNC4(NO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four C4(NO)3 clusters. In each C4(NO)3 cluster, there are four inequivalent C+3.60+ sites. In the first C+3.60+ site, C+3.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.40 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C+3.60+ site, C+3.60+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. In the third C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the fourth C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+3.60+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CNO by Materials Project

CNO is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanic acid molecules. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.19 Å. N2- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C(NO)2 by Materials Project

N2CO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight (CO2)N clusters. In each (CO2)N cluster, C4+ is bonded in a 1-coordinate geometry to one N and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.19 Å) and one longer (1.41 Å) C–O bond length. N is bonded in a 1-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗